propan-2-yl 4-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]butanoate

C27H45NO6 — CID 172636224

IUPACpropan-2-yl 4-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]butanoate
SMILESCCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)NCCCC(=O)OC(C)C
InChIInChI=1S/C27H45NO6/c1-4-5-8-12-21(29)16-17-23-22(24(30)19-25(23)31)13-9-6-7-10-14-26(32)28-18-11-15-27(33)34-20(2)3/h6,9,16-17,20-23,25,29,31H,4-5,7-8,10-15,18-19H2,1-3H3,(H,28,32)/b9-6-,17-16+/t21-,22+,23+,25+/m0/s1
InChIKeyMXZWJVQYEKBBIF-ZILQWKDASA-N
MW479.66 g/mol
LogP4.01
Rot. Bonds17

About propan-2-yl 4-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]butanoate

propan-2-yl 4-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]butanoate (PubChem CID 172636224) has the molecular formula C27H45NO6 and a molecular weight of 479.66 g/mol. Its IUPAC name is propan-2-yl 4-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]butanoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]butanoate
PubChem CID172636224
Molecular FormulaC27H45NO6
Molecular Weight479.66 g/mol
Exact Mass479.32
IUPAC Namepropan-2-yl 4-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]butanoate
SMILESCCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)NCCCC(=O)OC(C)C
InChIInChI=1S/C27H45NO6/c1-4-5-8-12-21(29)16-17-23-22(24(30)19-25(23)31)13-9-6-7-10-14-26(32)28-18-11-15-27(33)34-20(2)3/h6,9,16-17,20-23,25,29,31H,4-5,7-8,10-15,18-19H2,1-3H3,(H,28,32)/b9-6-,17-16+/t21-,22+,23+,25+/m0/s1
InChIKeyMXZWJVQYEKBBIF-ZILQWKDASA-N
XLogP4.01
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.66
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]butanoate?
The IUPAC name of propan-2-yl 4-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]butanoate (CID 172636224) is propan-2-yl 4-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]butanoate.
What is the SMILES notation for propan-2-yl 4-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]butanoate?
The canonical SMILES for propan-2-yl 4-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]butanoate is CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)NCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]butanoate?
The InChIKey is MXZWJVQYEKBBIF-ZILQWKDASA-N. The full InChI is InChI=1S/C27H45NO6/c1-4-5-8-12-21(29)16-17-23-22(24(30)19-25(23)31)13-9-6-7-10-14-26(32)28-18-11-15-27(33)34-20(2)3/h6,9,16-17,20-23,25,29,31H,4-5,7-8,10-15,18-19H2,1-3H3,(H,28,32)/b9-6-,17-16+/t21-,22+,23+,25+/m0/s1.
What are the key properties of propan-2-yl 4-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]butanoate?
propan-2-yl 4-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]butanoate has a molecular weight of 479.66 g/mol, XLogP of 4.01, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]butanoate is sourced from PubChem (CID 172636224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).